(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H22N4O4S2 — CID 154420544

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cccc(Cn5cc[n+](C)c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C22H22N4O4S2/c1-11-16-15(12(2)27)20(28)26(16)17(21(29)30)18(11)31-22-23-14-6-4-5-13(19(14)32-22)9-25-8-7-24(3)10-25/h4-8,10-12,15-16,27H,9H2,1-3H3/t11-,12-,15-,16-/m1/s1
InChIKeyUJSNNYXEQFRYIW-CZPYZCIJSA-N
MW470.58 g/mol
LogP0.88
Rot. Bonds6

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154420544) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154420544
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cccc(Cn5cc[n+](C)c5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C22H22N4O4S2/c1-11-16-15(12(2)27)20(28)26(16)17(21(29)30)18(11)31-22-23-14-6-4-5-13(19(14)32-22)9-25-8-7-24(3)10-25/h4-8,10-12,15-16,27H,9H2,1-3H3/t11-,12-,15-,16-/m1/s1
InChIKeyUJSNNYXEQFRYIW-CZPYZCIJSA-N
XLogP0.88
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4R,5S,6S)-3-[[5-chloro-4-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154420552
(4R,5R,6S)-3-[(1,3-dimethylpyridin-1-ium-4-yl)methylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70418080
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(1,3-thiazol-2-ylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 74968072
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23677878
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
CID 159449723
6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74996300
sodium (4R,5S,6S)-3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142660185
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11060153
sodium (4R,5S,6S)-3-[2-(3-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139746858
sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23689093
(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175683528
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide
CID 172756084

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154420544) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cccc(Cn5cc[n+](C)c5)c4s3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UJSNNYXEQFRYIW-CZPYZCIJSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-11-16-15(12(2)27)20(28)26(16)17(21(29)30)18(11)31-22-23-14-6-4-5-13(19(14)32-22)9-25-8-7-24(3)10-25/h4-8,10-12,15-16,27H,9H2,1-3H3/t11-,12-,15-,16-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[7-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154420544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).